[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene

C15H24NO7PS — CID 102526425

IUPAC[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)[C@@](CC)(CCS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H24NO7PS/c1-4-15(16(17)18,24(19,22-5-2)23-6-3)12-13-25(20,21)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZFGBPADARCUXRK-HNNXBMFYSA-N
MW393.40 g/mol
LogP3.50
Rot. Bonds11

About [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene

[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene (PubChem CID 102526425) has the molecular formula C15H24NO7PS and a molecular weight of 393.40 g/mol. Its IUPAC name is [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene.

Molecular Properties

Compound Name[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene
PubChem CID102526425
Molecular FormulaC15H24NO7PS
Molecular Weight393.40 g/mol
Exact Mass393.10
IUPAC Name[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)[C@@](CC)(CCS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H24NO7PS/c1-4-15(16(17)18,24(19,22-5-2)23-6-3)12-13-25(20,21)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZFGBPADARCUXRK-HNNXBMFYSA-N
XLogP3.50
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
CID 54283121
5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
CID 71696960
ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
CID 125473025
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
1-diethoxyphosphoryl-N-hydroxy-1,1-diphenylpropan-2-imine oxide
CID 10068150
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
CID 161105439
ethanamine;nitromethylsulfonylbenzene
CID 19875086
[7-(benzenesulfonyl)-3-ethylheptan-3-yl]oxy-trimethylsilane
CID 19791069
3-(benzenesulfonyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62521376
4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 57180123

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene?
The IUPAC name of [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene (CID 102526425) is [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene.
What is the SMILES notation for [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene?
The canonical SMILES for [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene is CCOP(=O)(OCC)[C@@](CC)(CCS(=O)(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene?
The InChIKey is ZFGBPADARCUXRK-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24NO7PS/c1-4-15(16(17)18,24(19,22-5-2)23-6-3)12-13-25(20,21)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene?
[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene has a molecular weight of 393.40 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene is sourced from PubChem (CID 102526425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).